4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C22H18F5N5OS — CID 144826124

About 4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 144826124) has the molecular formula C22H18F5N5OS and a molecular weight of 495.48 g/mol. Its IUPAC name is 4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 144826124
• Molecular Formula: C22H18F5N5OS
• Molecular Weight: 495.48 g/mol
• Exact Mass: 495.12
• IUPAC Name: 4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C1CC(F)CN1Sc1ccc(F)cc1
• InChI: InChI=1S/C22H18F5N5OS/c23-14-2-4-17(5-3-14)34-32-11-15(24)7-19(32)21(33)29-10-16-8-18(31-12-30-16)13-1-6-20(28-9-13)22(25,26)27/h1-6,8-9,12,15,19H,7,10-11H2,(H,29,33)
• InChIKey: XBMDVKAFXWBGHT-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.48
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 144826124) is 4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C1CC(F)CN1Sc1ccc(F)cc1.

What is the InChIKey of 4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is XBMDVKAFXWBGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N5OS/c23-14-2-4-17(5-3-14)34-32-11-15(24)7-19(32)21(33)29-10-16-8-18(31-12-30-16)13-1-6-20(28-9-13)22(25,26)27/h1-6,8-9,12,15,19H,7,10-11H2,(H,29,33).

What are the key properties of 4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 495.48 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144826124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).